butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate

C16H25NO5S — CID 123123491

IUPACbutyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
SMILESCCCCOC(=O)C(C)S(=O)Cc1cc(=O)c(OCCC)c[nH]1
InChIInChI=1S/C16H25NO5S/c1-4-6-8-22-16(19)12(3)23(20)11-13-9-14(18)15(10-17-13)21-7-5-2/h9-10,12H,4-8,11H2,1-3H3,(H,17,18)
InChIKeyGGQBUDQZDDRXEU-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.14
Rot. Bonds10

About butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate

butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate (PubChem CID 123123491) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate.

Molecular Properties

Compound Namebutyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
PubChem CID123123491
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Namebutyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
SMILESCCCCOC(=O)C(C)S(=O)Cc1cc(=O)c(OCCC)c[nH]1
InChIInChI=1S/C16H25NO5S/c1-4-6-8-22-16(19)12(3)23(20)11-13-9-14(18)15(10-17-13)21-7-5-2/h9-10,12H,4-8,11H2,1-3H3,(H,17,18)
InChIKeyGGQBUDQZDDRXEU-UHFFFAOYSA-N
XLogP2.14
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
CID 123123605
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanamide
CID 123123418
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
N-(2-methylpropyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123474
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123116864
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123388

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
The IUPAC name of butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate (CID 123123491) is butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate.
What is the SMILES notation for butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
The canonical SMILES for butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate is CCCCOC(=O)C(C)S(=O)Cc1cc(=O)c(OCCC)c[nH]1.
What is the InChIKey of butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
The InChIKey is GGQBUDQZDDRXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-4-6-8-22-16(19)12(3)23(20)11-13-9-14(18)15(10-17-13)21-7-5-2/h9-10,12H,4-8,11H2,1-3H3,(H,17,18).
What are the key properties of butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate has a molecular weight of 343.45 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate is sourced from PubChem (CID 123123491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).